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CHEMBRIDGE-ZINC03683590

 MMsINC code: MMs00754383
Type: Tautomer
Formula: C20H25ClN2
SMILES:   Clc1cc(N2CCN(CC2)C(CCc2ccccc2)C)ccc1
InChI:   InChI=1/C20H25ClN2/c1-17(10-11-18-6-3-2-4-7-18)22-12-14-23(15-13-22)20-9-5-8-19(21)16-20/h2-9,16-17H,10-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -4.45166  SlogP: 4.48327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928073  Sterimol/B1: 2.13801  Sterimol/B2: 2.47579  Sterimol/B3: 6.06683
  Sterimol/B4: 8.20835  Sterimol/L: 17.2176 
 
 Surface and Volume Properties
  Accessible surface: 595.466  Positive charged surface: 353.032  Negative charged surface: 242.434  Volume: 337.625
  Hydrophobic surface: 565.055  Hydrophilic surface: 30.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00754382
CHEMBRIDGE-ZINC03683590